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CHEMDIV-ZINC04370960

 MMsINC code: MMs00935107
Type: Neutral
Formula: C21H18N2O5
SMILES:   O1c2c(C=C(c3[nH]c4cc(ccc4n3)C(O)=O)C1=O)cc(cc2O)C(C)(C)C
InChI:   InChI=1/C21H18N2O5/c1-21(2,3)12-6-11-7-13(20(27)28-17(11)16(24)9-12)18-22-14-5-4-10(19(25)26)8-15(14)23-18/h4-9,24H,1-3H3,(H,22,23)(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.422 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.384 g/mol  logS: -6.42704  SlogP: 3.7238  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.019705  Sterimol/B1: 2.35604  Sterimol/B2: 2.66311  Sterimol/B3: 4.8874
  Sterimol/B4: 7.16605  Sterimol/L: 19.9925 
 
 Surface and Volume Properties
  Accessible surface: 626.188  Positive charged surface: 370.682  Negative charged surface: 255.506  Volume: 340.75
  Hydrophobic surface: 342.098  Hydrophilic surface: 284.09
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00935108
CHEMDIV-ZINC04370960